N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 387688
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2sc(nn2)N)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H18N6OS/c1-10-9-11(2)22(21-10)13-5-3-12(4-6-13)15(23)18-8-7-14-19-20-16(17)24-14/h3-6,9H,7-8H2,1-2H3,(H2,17,20)(H,18,23)
• InChIKey: YAPCZPUMZPIJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.128016
• LogD (pH = 7.4): 1.1293179
• Log P: 1.1293346
• Molar Refractivity: 96.2799 cm^3
• Polarizability: 35.110996 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.07
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5